2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid

C12H24N2O3 — CID 64582521

IUPAC2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid
SMILESCC(=O)NC(CN(C)C(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-9(3)14(5)7-11(12(16)17)13-10(4)15/h8-9,11H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyFZSLYUHQXNPGMU-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.94
Rot. Bonds7

About 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid

2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid (PubChem CID 64582521) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid
PubChem CID64582521
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid
SMILESCC(=O)NC(CN(C)C(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-9(3)14(5)7-11(12(16)17)13-10(4)15/h8-9,11H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyFZSLYUHQXNPGMU-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-acetamido-3-[bis(2-methylpropyl)amino]propanoic acid
CID 64582308
2-acetamido-3-(4-methylpentan-2-yloxy)propanoic acid
CID 65442972
2-acetamido-3-[2-(dimethylamino)ethyl-methylamino]propanoic acid
CID 64583126
(2R)-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pentanoic acid
CID 107566606
4-[methyl(4-methylpentan-2-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63055545
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
2-acetamido-3-[2,2-dimethylpropyl(methyl)amino]propanoic acid
CID 64582721
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
CID 80996742
4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 55000358
(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 55231129
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid (CID 64582521) is 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid is CC(=O)NC(CN(C)C(C)CC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid?
The InChIKey is FZSLYUHQXNPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)6-9(3)14(5)7-11(12(16)17)13-10(4)15/h8-9,11H,6-7H2,1-5H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid?
2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid is sourced from PubChem (CID 64582521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).